NCID-ZINC01561754

MMsINC code: MMs02223866

• Type: Ionized
• Formula: C₅H₇FNO₃-
• SMILES: FC(CC)(C(=O)N)C(=O)[O-]
• InChI: InChI=1/C5H8FNO3/c1-2-5(6,3(7)8)4(9)10/h2H2,1H3,(H2,7,8)(H,9,10)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=20.6191 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.113 g/mol
• logS: -0.97806
• SlogP: -1.2402
• Reactive groups: 0

Topological Properties

• Globularity: 0.256687
• Sterimol/B1: 2.24906
• Sterimol/B2: 3.38013
• Sterimol/B3: 4.1163
• Sterimol/B4: 4.59639
• Sterimol/L: 8.66452

Surface and Volume Properties

• Accessible surface: 288.949
• Positive charged surface: 146.485
• Negative charged surface: 142.464
• Volume: 120.25
• Hydrophobic surface: 83.452
• Hydrophilic surface: 205.497

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1